Mrv1652312081619472D          

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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -5.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4962   -4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -3.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4598   -3.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -2.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8170   -5.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201   -5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001355

> <DATABASE_NAME>
drugbank

> <SMILES>
CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(=O)OC(C)OC(C)=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1

> <INCHI_KEY>
KEJCWVGMRLCZQQ-YJBYXUATSA-N

> <FORMULA>
C20H22N4O10S

> <MOLECULAR_WEIGHT>
510.47

> <EXACT_MASS>
510.105664098

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.38562719206507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy]ethyl acetate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.43308885933333446

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.388745464967288

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.924806866390606

> <JCHEM_PKA_STRONGEST_BASIC>
-1.189772709478813

> <JCHEM_POLAR_SURFACE_AREA>
189.06

> <JCHEM_REFRACTIVITY>
117.0305

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy]ethyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001355

> <NAME>
Cefuroxime axetil

> <DRUG_DRUGBANK_ID>
DB01112

> <DRUG_NAME>
Cefuroxime

> <CAS_NUMBER>
64544-07-6

> <UNII>
Z49QDT0J8Z

$$$$